[cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate

C20H15NO4S2 — CID 12945138

IUPAC[cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#N)c2ccc(C(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H15NO4S2/c1-14-4-10-17(11-5-14)27(23,24)25-18(13-21)15-6-8-16(9-7-15)20(22)19-3-2-12-26-19/h2-12,18H,1H3
InChIKeyYZJBGOZMDUIMQS-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.26
Rot. Bonds6

About [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate

[cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate (PubChem CID 12945138) has the molecular formula C20H15NO4S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate
PubChem CID12945138
Molecular FormulaC20H15NO4S2
Molecular Weight397.48 g/mol
Exact Mass397.04
IUPAC Name[cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OC(C#N)c2ccc(C(=O)c3cccs3)cc2)cc1
InChIInChI=1S/C20H15NO4S2/c1-14-4-10-17(11-5-14)27(23,24)25-18(13-21)15-6-8-16(9-7-15)20(22)19-3-2-12-26-19/h2-12,18H,1H3
InChIKeyYZJBGOZMDUIMQS-UHFFFAOYSA-N
XLogP4.26
TPSA84.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[4-(1,1-dihydroxypropan-2-yl)phenyl]-thiophen-2-ylmethanone
CID 70586978
[(1R)-1,2-bis(4-methylphenyl)-2-oxoethyl] thiophene-2-carboxylate
CID 7759957
[1,3-bis(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxopropyl] 4-methylbenzenesulfonate
CID 135071472
2-[cyano(phenyl)methoxy]ethyl 4-methylbenzenesulfonate
CID 87558105
bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl 4-methylbenzenesulfonate
CID 87667371
[4-[1-(4-methylphenyl)sulfonyloxyethyl]phenyl] acetate
CID 175443884
[cyano(cyclobutyl)methyl] 4-methylbenzenesulfonate
CID 155011024
[1-(4-methylphenyl)-2-(4-methylphenyl)sulfonyloxy-3-oxo-3-phenylpropyl] 4-methylbenzenesulfonate
CID 102295014
[(2R,3S)-3-(4-methylphenyl)butan-2-yl] 4-methylbenzenesulfonate
CID 102065222
N-[1-(4-methylphenyl)sulfonyl-2-oxo-2-thiophen-2-ylethyl]acetamide
CID 44615102
N-(4-methylphenyl)-N-(4-methylphenyl)sulfonylthiophene-2-carboxamide
CID 19210463
1-(4-methylphenyl)-2-[4-[4-(2-oxo-2-thiophen-2-ylethyl)benzoyl]phenyl]ethanone
CID 158137220

Frequently Asked Questions

What is the IUPAC name of [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate?
The IUPAC name of [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate (CID 12945138) is [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate.
What is the SMILES notation for [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate?
The canonical SMILES for [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OC(C#N)c2ccc(C(=O)c3cccs3)cc2)cc1.
What is the InChIKey of [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate?
The InChIKey is YZJBGOZMDUIMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4S2/c1-14-4-10-17(11-5-14)27(23,24)25-18(13-21)15-6-8-16(9-7-15)20(22)19-3-2-12-26-19/h2-12,18H,1H3.
What are the key properties of [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate?
[cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate has a molecular weight of 397.48 g/mol, XLogP of 4.26, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [cyano-[4-(thiophene-2-carbonyl)phenyl]methyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 12945138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).